cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate

C36H41NO13 — CID 163495361

IUPACcyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CCC(O)C(CNC(=O)OC2C=CCCCCC2)O1
InChIInChI=1S/C36H41NO13/c1-47-22-11-7-10-19-27(22)33(43)30-29(31(19)41)32(42)20-14-36(46,25(40)17-38)15-23(28(20)34(30)44)49-26-13-12-21(39)24(50-26)16-37-35(45)48-18-8-5-3-2-4-6-9-18/h5,7-8,10-11,18,21,23-24,26,38-39,42,44,46H,2-4,6,9,12-17H2,1H3,(H,37,45)/t18?,21?,23-,24?,26?,36-/m0/s1
InChIKeyCQFSXIDVMDBCKA-LWPBAYAISA-N
MW695.72 g/mol
LogP2.66
Rot. Bonds8

About cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate

cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate (PubChem CID 163495361) has the molecular formula C36H41NO13 and a molecular weight of 695.72 g/mol. Its IUPAC name is cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate.

Molecular Properties

Compound Namecyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate
PubChem CID163495361
Molecular FormulaC36H41NO13
Molecular Weight695.72 g/mol
Exact Mass695.26
IUPAC Namecyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate
SMILESCOc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CCC(O)C(CNC(=O)OC2C=CCCCCC2)O1
InChIInChI=1S/C36H41NO13/c1-47-22-11-7-10-19-27(22)33(43)30-29(31(19)41)32(42)20-14-36(46,25(40)17-38)15-23(28(20)34(30)44)49-26-13-12-21(39)24(50-26)16-37-35(45)48-18-8-5-3-2-4-6-9-18/h5,7-8,10-11,18,21,23-24,26,38-39,42,44,46H,2-4,6,9,12-17H2,1H3,(H,37,45)/t18?,21?,23-,24?,26?,36-/m0/s1
InChIKeyCQFSXIDVMDBCKA-LWPBAYAISA-N
XLogP2.66
TPSA218.38 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.72
LogP ≤ 52.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2E)-cyclooct-2-en-1-yl] N-[(3S)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamate
CID 121289154
(7R,9R)-7-cyclohexyloxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 90464112
(2,5-dioxopyrrolidin-1-yl) (1S,3E,5R)-5-[[(2R)-5-hydroxy-6-methyl-2-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3,6-dihydro-2H-pyran-4-yl]carbamoyloxy]-1-methylcyclooct-3-ene-1-carboxylate
CID 144632267
(7S,9S)-6,9,11-trihydroxy-4-methoxy-7-[(2S,6S)-6-methyloxan-2-yl]oxy-9-(2-sulfanylacetyl)-8,10-dihydro-7H-tetracene-5,12-dione
CID 89160514
(7S,9S)-7-[[(3R,6S)-5-amino-6-hydroxy-2-oxabicyclo[3.1.1]heptan-3-yl]oxy]-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 144526963
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[(2R,4S,5S,6S)-6-methyl-4-(methylamino)-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 59835340
(7R,9R)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(1R,3S,4R)-4-hydroxy-3-methylcyclohexyl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 70372615
N-[(Z)-[1-[(2S,4S)-4-[(4R,5R,6S)-6-amino-4,5-dimethyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-hydroxyethylidene]amino]-3-[(2E)-cyclooct-2-en-1-yl]oxypropanamide
CID 172966480
(7S,9S)-7-[(2S,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 13002184
(7S,9S)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 3085300
[(2S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]azanium chloride
CID 177485849
(9S)-7-[(2R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
CID 129010226

Frequently Asked Questions

What is the IUPAC name of cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate?
The IUPAC name of cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate (CID 163495361) is cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate.
What is the SMILES notation for cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate?
The canonical SMILES for cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CCC(O)C(CNC(=O)OC2C=CCCCCC2)O1.
What is the InChIKey of cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate?
The InChIKey is CQFSXIDVMDBCKA-LWPBAYAISA-N. The full InChI is InChI=1S/C36H41NO13/c1-47-22-11-7-10-19-27(22)33(43)30-29(31(19)41)32(42)20-14-36(46,25(40)17-38)15-23(28(20)34(30)44)49-26-13-12-21(39)24(50-26)16-37-35(45)48-18-8-5-3-2-4-6-9-18/h5,7-8,10-11,18,21,23-24,26,38-39,42,44,46H,2-4,6,9,12-17H2,1H3,(H,37,45)/t18?,21?,23-,24?,26?,36-/m0/s1.
What are the key properties of cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate?
cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate has a molecular weight of 695.72 g/mol, XLogP of 2.66, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooct-2-en-1-yl N-[[3-hydroxy-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-2-yl]methyl]carbamate is sourced from PubChem (CID 163495361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).